(2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid

C9H14O3 — CID 139590655

IUPAC(2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid
SMILESC/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C9H14O3/c1-3-4-8(10)7(2)5-6-9(11)12/h3-8,10H,1-2H3,(H,11,12)/b4-3+,6-5+/t7-,8-/m0/s1
InChIKeyPZWFKAARULQPBT-DPDRAWFQSA-N
MW170.21 g/mol
LogP1.20
Rot. Bonds4

About (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid

(2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid (PubChem CID 139590655) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid
PubChem CID139590655
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid
SMILESC/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C9H14O3/c1-3-4-8(10)7(2)5-6-9(11)12/h3-8,10H,1-2H3,(H,11,12)/b4-3+,6-5+/t7-,8-/m0/s1
InChIKeyPZWFKAARULQPBT-DPDRAWFQSA-N
XLogP1.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid?
The IUPAC name of (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid (CID 139590655) is (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid.
What is the SMILES notation for (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid?
The canonical SMILES for (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid is C/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O.
What is the InChIKey of (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid?
The InChIKey is PZWFKAARULQPBT-DPDRAWFQSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-8(10)7(2)5-6-9(11)12/h3-8,10H,1-2H3,(H,11,12)/b4-3+,6-5+/t7-,8-/m0/s1.
What are the key properties of (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid?
(2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S,6E)-5-hydroxy-4-methylocta-2,6-dienoic acid is sourced from PubChem (CID 139590655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).